CID 468069

Chembl103217

Structural Information

Molecular Formula
C20H16Br2O10
SMILES
COC1=C(C(=C(C2=C1OCO2)C3=C(C(=C(C4=C3OCO4)OC)Br)C(=O)OC)C(=O)OC)Br
InChI
InChI=1S/C20H16Br2O10/c1-25-15-11(21)9(19(23)27-3)7(13-17(15)31-5-29-13)8-10(20(24)28-4)12(22)16(26-2)18-14(8)30-6-32-18/h5-6H2,1-4H3
InChIKey
YVRFIROLGABNBD-UHFFFAOYSA-N
Compound name
methyl 6-bromo-4-(6-bromo-7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

573.911 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.91828 206.2
[M+Na]+ 596.90022 215.1
[M-H]- 572.90372 218.7
[M+NH4]+ 591.94482 216.2
[M+K]+ 612.87416 208.6
[M+H-H2O]+ 556.90826 214.7
[M+HCOO]- 618.90920 215.6
[M+CH3COO]- 632.92485 242.7
[M+Na-2H]- 594.88567 206.1
[M]+ 573.91045 249.3
[M]- 573.91155 249.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.